Non-Debye dipolar relaxation of ethylene glycol embedded in ZSM-5 zeolite host matrix — Computer simulation study

We performed fully atomistic molecular dynamics simulations of ethylene glycol confined inside a ZSM-5 zeolite in order to study the effect of the spatial confinement and interaction between the embedded molecules and internal surface of the host channels on the dynamics of the system. We found the...

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Bibliographic Details
Published in:Journal of non-crystalline solids 2013-03, Vol.364, p.28-33
Main Authors: Górny, K., Dendzik, Z., Pabiszczak, M., Gburski, Z.
Format: Article
Language:English
Subjects:
Chemistry
Dipolar relaxation
Ethylene glycol
Exact sciences and technology
General and physical chemistry
Ion-exchange
MD simulation
Surface physical chemistry
Zeolite
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Summary:We performed fully atomistic molecular dynamics simulations of ethylene glycol confined inside a ZSM-5 zeolite in order to study the effect of the spatial confinement and interaction between the embedded molecules and internal surface of the host channels on the dynamics of the system. We found the change in thermal activation characteristic as well as considerable deviation of the dynamics in this system from almost purely exponential relaxation observed in the bulk ethylene glycol liquid. ► All atom MD simulation of ethylene glycol embedded in ZSM-5 host matrix ► Anomalous non-Arrhenius thermal activation characteristic ► Strong deviation from exponential relaxation observed in bulk liquid ► Behavior not observed in similar systems of 1D water inside subnanometer channels
ISSN:0022-3093
1873-4812
DOI:10.1016/j.jnoncrysol.2012.12.042